Entering Link 1 = E:\G94W\l1.exe PID= 204.
Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian 94(TM) system of programs. It is
based on the the Gaussian 92(TM) system (copyright 1992
Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990
Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988
Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986
Carnegie Mellon University), and the Gaussian 82(TM) system
(copyright 1983 Carnegie Mellon University). Gaussian is a
federally registered trademark of Gaussian, Inc.
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 94, Revision E.1,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill,
B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith,
G. A. Petersson, J. A. Montgomery, K. Raghavachari,
M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman,
J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe,
C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres,
E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox,
J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart,
M. Head-Gordon, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1995.
*********************************************
Gaussian 94: x86-Win32-G94RevD.5 23-Nov-1996
03-Apr-1997
*********************************************
%chk=t7freq
----------------------
# HF/6-31G* B3LYP FREQ
----------------------
1/10=4,30=1,38=1/1,3;
2/12=2,17=6,18=5/2;
3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3;
4//1;
5/5=2,38=4,42=-5/2;
8/6=4,11=11,23=2/1;
11/6=1,8=1,9=11,15=111,16=11/1,2,10;
10/6=1/2;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
99//99;
---------------------------------------------------------
Candidate dimer deposition tool, guessed transition state
---------------------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 R2
C 1 R3 2 A3
H 1 R4 2 A4 3 D4 0
H 1 R5 2 A5 3 D5 0
C 1 R6 2 A6 3 D6 0
C 3 R7 1 A7 2 D7 0
H 3 R8 1 A8 7 D8 0
C 6 R9 1 A9 2 D9 0
H 7 R10 3 A10 1 D10 0
H 9 R11 6 A11 1 D11 0
H 9 R12 6 A12 11 D12 0
Variables:
R2 1.84178
R3 1.51624
R4 1.09257
R5 1.09257
R6 1.86724
R7 1.33157
R8 1.08867
R9 1.47276
R10 1.08627
R11 1.0996
R12 1.0996
A3 130.11092
A4 97.84544
A5 97.84338
A6 39.7864
A7 121.09301
A8 116.19136
A9 110.98941
A10 124.28766
A11 111.96508
A12 111.9639
D4 -124.82112
D5 124.81737
D6 -0.00557
D7 -0.00128
D8 179.99843
D9 179.99332
D10 179.99899
D11 -119.89393
D12 -120.21051
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! R2 1.8418 calculate D2E/DX2 analytically !
! R3 1.5162 calculate D2E/DX2 analytically !
! R4 1.0926 calculate D2E/DX2 analytically !
! R5 1.0926 calculate D2E/DX2 analytically !
! R6 1.8672 calculate D2E/DX2 analytically !
! R7 1.3316 calculate D2E/DX2 analytically !
! R8 1.0887 calculate D2E/DX2 analytically !
! R9 1.4728 calculate D2E/DX2 analytically !
! R10 1.0863 calculate D2E/DX2 analytically !
! R11 1.0996 calculate D2E/DX2 analytically !
! R12 1.0996 calculate D2E/DX2 analytically !
! A3 130.1109 calculate D2E/DX2 analytically !
! A4 97.8454 calculate D2E/DX2 analytically !
! A5 97.8434 calculate D2E/DX2 analytically !
! A6 39.7864 calculate D2E/DX2 analytically !
! A7 121.093 calculate D2E/DX2 analytically !
! A8 116.1914 calculate D2E/DX2 analytically !
! A9 110.9894 calculate D2E/DX2 analytically !
! A10 124.2877 calculate D2E/DX2 analytically !
! A11 111.9651 calculate D2E/DX2 analytically !
! A12 111.9639 calculate D2E/DX2 analytically !
! D4 -124.8211 calculate D2E/DX2 analytically !
! D5 124.8174 calculate D2E/DX2 analytically !
! D6 -0.0056 calculate D2E/DX2 analytically !
! D7 -0.0013 calculate D2E/DX2 analytically !
! D8 179.9984 calculate D2E/DX2 analytically !
! D9 179.9933 calculate D2E/DX2 analytically !
! D10 179.999 calculate D2E/DX2 analytically !
! D11 -119.8939 calculate D2E/DX2 analytically !
! D12 -120.2105 calculate D2E/DX2 analytically !
------------------------------------------------------------------------
Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-07
Number of steps in this run= 40 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 C
2 2 C 1 1.841783( 1)
3 3 C 1 1.516238( 2) 2 130.111( 12)
4 4 H 1 1.092574( 3) 2 97.845( 13) 3 -124.821( 22) 0
5 5 H 1 1.092573( 4) 2 97.843( 14) 3 124.817( 23) 0
6 6 C 1 1.867236( 5) 2 39.786( 15) 3 -.006( 24) 0
7 7 C 3 1.331575( 6) 1 121.093( 16) 2 -.001( 25) 0
8 8 H 3 1.088673( 7) 1 116.191( 17) 7 179.998( 26) 0
9 9 C 6 1.472758( 8) 1 110.989( 18) 2 179.993( 27) 0
10 10 H 7 1.086266( 9) 3 124.288( 19) 1 179.999( 28) 0
11 11 H 9 1.099597( 10) 6 111.965( 20) 1 -119.894( 29) 0
12 12 H 9 1.099599( 11) 6 111.964( 21) 11 -120.211( 30) 0
------------------------------------------------------------------------
Z-Matrix orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 .000000 .000000 .000000
2 6 .000000 .000000 1.841783
3 6 1.159617 .000000 -.976865
4 1 -.618038 .888541 -.149138
5 1 -.617982 -.888585 -.149099
6 6 1.194895 .000116 1.434850
7 6 2.420180 .000025 -.547831
8 1 .897726 -.000049 -2.033569
9 6 2.589106 .000092 .960304
10 1 3.288665 .000011 -1.200293
11 1 3.142239 -.883976 1.308991
12 1 3.142216 .884214 1.308895
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C .000000
2 C 1.841783 .000000
3 C 1.516238 3.047866 .000000
4 H 1.092574 2.266107 2.152834 .000000
5 H 1.092573 2.266075 2.152821 1.777126 .000000
6 C 1.867236 1.262287 2.411974 2.566134 2.566166
7 C 2.481409 3.401107 1.331575 3.190484 3.190462
8 H 2.222907 3.977973 1.088673 2.576473 2.576451
9 C 2.761459 2.735045 2.407502 3.507987 3.507982
10 H 3.500860 4.479905 2.140740 4.142070 4.142041
11 H 3.516893 3.307408 3.152356 4.405410 4.033028
12 H 3.516897 3.307465 3.152338 4.033037 4.405412
6 7 8 9 10
6 C .000000
7 C 2.330740 .000000
8 H 3.481127 2.127272 .000000
9 C 1.472758 1.517566 3.438611 .000000
10 H 3.365688 1.086266 2.531983 2.271027 .000000
11 H 2.142337 2.179591 4.122121 1.099597 2.664466
12 H 2.142324 2.179577 4.122102 1.099599 2.664448
11 12
11 H .000000
12 H 1.768190 .000000
Interatomic angles:
C2-C1-C3=130.1109 C2-C1-H4= 97.8454 C3-C1-H4=110.1623
C2-C1-H5= 97.8434 C3-C1-H5=110.1614 H4-C1-H5=108.8343
C2-C1-C6= 39.7864 C3-C1-C6= 90.3245 H4-C1-C6=117.8287
H5-C1-C6=117.8314 C1-C3-C7=121.093 C1-C3-H8=116.1914
C7-C3-H8=122.7156 C1-C6-C9=110.9894 C3-C7-H10=124.2877
C6-C9-H11=111.9651 C6-C9-H12=111.9639 H11-C9-H12=107.0307
Stoichiometry C6H6
Framework group C1[X(C6H6)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 -.906034 .964590 .000010
2 6 -1.847762 -.618228 -.000043
3 6 .590019 1.211175 .000005
4 1 -1.360907 1.408734 .888573
5 1 -1.360897 1.408743 -.888552
6 6 -.612805 -.879478 .000050
7 6 1.453969 .197922 -.000018
8 1 .905258 2.253209 -.000005
9 6 .828013 -1.184534 .000000
10 1 2.533952 .314577 -.000039
11 1 1.125075 -1.766983 -.884094
12 1 1.125123 -1.766959 .884095
----------------------------------------------------------
Rotational constants (GHZ): 6.4928828 4.5743803 2.7770776
Isotopes: C-12,C-12,C-12,H-1,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1
Standard basis: 6-31G(d) (6D, 7F)
There are 102 symmetry adapted basis functions of A symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
102 basis functions 192 primitive gaussians
21 alpha electrons 21 beta electrons
nuclear repulsion energy 200.0693887403 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 1.232E-03
Projected INDO Guess.
Requested convergence on RMS density matrix=1.00E-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00E-06.
Integral accuracy reduced to 1.0E-05 until final iterations.
Initial convergence to 1.0E-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -232.064844640 A.U. after 15 cycles
Convg = .7942E-08 -V/T = 2.0095
S**2 = .0000
Range of M.O.s used for correlation: 1 102
NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0
NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81
G2DrvN: can do 12 atoms at a time, so will make 1 passes doing MaxLOS=2.
FoFDir used for L=0 through L=2.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2.
IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.
There are 39 degrees of freedom in the 1st order CPHF.
36 vectors were produced by pass 0.
AX will form 36 AO Fock derivatives at one time.
36 vectors were produced by pass 1.
36 vectors were produced by pass 2.
36 vectors were produced by pass 3.
36 vectors were produced by pass 4.
23 vectors were produced by pass 5.
3 vectors were produced by pass 6.
Inv2: IOpt= 1 Iter= 1 AM= 2.02E-15 Conv= 1.00E-12.
Inverted reduced A of dimension 206 with in-core refinement.
Full mass-weighted force constant matrix:
Low frequencies --- -371.3137 -14.4820 -12.8975 -.0003 .0001 .0005
Low frequencies --- 6.6912 131.0134 321.8144
****** 1 imaginary frequencies (negative signs) ******
Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1 2 3
?A ?A ?A
Frequencies -- -371.3136 131.0009 321.8142
Red. masses -- 8.1327 2.7477 3.5393
Frc consts -- .6606 .0278 .2160
IR Inten -- 2.9575 7.1880 .9003
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 -.25 .14 .00 .00 .00 -.21 .00 .00 .06
2 6 .33 .45 .00 .00 .00 .26 .00 .00 .20
3 6 -.17 -.06 .00 .00 .00 .07 .00 .00 -.13
4 1 -.12 .30 -.01 -.17 .19 -.40 .22 -.16 .26
5 1 -.12 .30 .01 .17 -.19 -.40 -.22 .16 .26
6 6 .11 -.40 .00 .00 .00 -.03 .00 .00 -.39
7 6 -.12 -.02 .00 .00 .00 .13 .00 .00 .10
8 1 -.12 -.07 .00 .00 .00 .21 .00 .00 -.21
9 6 .09 -.15 .00 .00 .00 -.15 .00 .00 .08
10 1 -.12 .04 .00 .00 .00 .32 .00 .00 .23
11 1 .22 -.07 -.01 .00 .20 -.28 .33 -.12 .27
12 1 .22 -.07 .01 .00 -.20 -.28 -.33 .12 .27
4 5 6
?A ?A ?A
Frequencies -- 385.7805 562.7505 630.3349
Red. masses -- 2.1306 7.3010 7.2713
Frc consts -- .1868 1.3623 1.7022
IR Inten -- .1528 5.9742 2.0248
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .00 .00 -.04 .12 .47 .00 -.21 .27 .00
2 6 .00 .00 .05 -.05 -.34 .00 .18 -.20 .00
3 6 .00 .00 .20 .12 .24 .00 -.12 -.13 .00
4 1 -.23 .10 -.21 -.06 .22 .02 -.20 .22 .03
5 1 .23 -.10 -.21 -.06 .22 -.02 -.20 .22 -.03
6 6 .00 .00 -.11 -.04 -.34 .00 .28 .44 .00
7 6 .00 .00 -.20 -.15 .01 .00 -.12 -.18 .00
8 1 .00 .00 .39 .48 .14 .00 .20 -.22 .00
9 6 .00 .00 .07 -.05 -.08 .00 .04 -.18 .00
10 1 .00 .00 -.35 -.12 -.17 .00 -.14 .00 .00
11 1 .08 -.32 .31 .12 .01 .00 -.14 -.23 -.03
12 1 -.08 .32 .31 .12 .01 .00 -.14 -.23 .03
7 8 9
?A ?A ?A
Frequencies -- 695.7705 788.9060 901.5399
Red. masses -- 1.1326 6.1785 3.4711
Frc consts -- .3230 2.2656 1.6622
IR Inten -- 34.3068 3.4885 .5425
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .00 .00 .05 .25 -.23 .00 .20 .05 .00
2 6 .00 .00 .00 .21 .06 .00 -.18 .05 .00
3 6 .00 .00 .05 -.02 .29 .00 -.16 -.04 .00
4 1 -.20 .14 -.12 .11 -.31 -.03 .21 .07 .00
5 1 .20 -.14 -.12 .11 -.31 .03 .21 .06 .00
6 6 .00 .00 -.05 .14 .07 .00 -.07 .06 .00
7 6 .00 .00 .06 -.38 .01 .00 -.09 .06 .00
8 1 .00 .00 -.60 .00 .28 .00 -.19 -.03 .00
9 6 .00 .00 .03 -.18 -.14 .00 .24 -.22 .00
10 1 .00 .00 -.62 -.36 -.20 .00 -.15 .63 .00
11 1 .05 .20 -.09 -.15 -.09 -.02 .29 -.17 -.01
12 1 -.05 -.20 -.09 -.15 -.09 .02 .29 -.17 .01
10 11 12
?A ?A ?A
Frequencies -- 921.2417 937.5409 964.6043
Red. masses -- 1.4289 3.8277 1.1704
Frc consts -- .7145 1.9823 .6416
IR Inten -- 1.2628 1.5600 .0232
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .00 .00 .16 -.19 -.05 .00 .00 .00 .03
2 6 .00 .00 -.03 -.04 .02 .00 .00 .00 .00
3 6 .00 .00 -.10 .13 .23 .00 .00 .00 .08
4 1 -.15 .59 -.20 -.26 -.12 .00 -.12 .00 -.04
5 1 .15 -.59 -.20 -.26 -.12 .00 .12 .00 -.04
6 6 .00 .00 -.03 -.02 .02 .00 .00 .00 .01
7 6 .00 .00 -.01 .19 .13 .00 .00 .00 -.07
8 1 .00 .00 .26 -.01 .28 .00 .00 .00 -.70
9 6 .00 .00 .00 .00 -.31 .00 .00 .00 -.04
10 1 .00 .00 .26 .21 .17 .00 .00 .00 .65
11 1 -.01 .00 .00 -.22 -.41 -.01 -.01 -.14 .05
12 1 .01 .00 .00 -.22 -.41 .01 .01 .14 .05
13 14 15
?A ?A ?A
Frequencies -- 982.6665 1011.9797 1158.0416
Red. masses -- 2.2729 1.6930 1.0553
Frc consts -- 1.2932 1.0215 .8339
IR Inten -- 7.3725 4.2290 .2470
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .11 .06 .00 .00 .00 .02 .01 .00 .00
2 6 .09 -.06 .00 .00 .00 -.01 .02 .02 .00
3 6 -.12 -.09 .00 .00 .00 -.02 .01 -.03 .00
4 1 .20 .15 .00 -.02 .06 -.02 -.16 -.21 .01
5 1 .20 .15 .00 .02 -.06 -.02 -.16 -.21 -.01
6 6 .04 -.05 .00 .00 .00 .07 .00 -.02 .00
7 6 .12 .12 .00 .00 .00 .13 -.02 .01 .00
8 1 -.46 .02 .00 .00 .00 -.07 .62 -.22 .00
9 6 -.18 -.02 .00 .00 .00 -.20 -.01 .03 .00
10 1 .09 .36 .00 .00 .00 -.31 -.08 .60 .00
11 1 -.43 -.15 .00 .26 -.53 .25 -.15 -.04 .01
12 1 -.43 -.15 .00 -.26 .53 .25 -.15 -.04 -.01
16 17 18
?A ?A ?A
Frequencies -- 1170.7189 1187.8948 1242.8025
Red. masses -- 1.1248 1.0925 1.2631
Frc consts -- .9083 .9083 1.1494
IR Inten -- 4.2387 .9919 5.1015
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .00 .00 -.05 .00 .00 -.01 -.08 -.10 .00
2 6 .00 .00 -.02 .00 .00 .00 -.01 -.04 .00
3 6 .00 .00 .09 .00 .00 .01 .05 .03 .00
4 1 .57 .38 .07 .09 .06 .01 .41 .50 -.03
5 1 -.57 -.38 .07 -.09 -.06 .01 .41 .50 .03
6 6 .00 .00 .00 .00 .00 -.06 .00 -.01 .00
7 6 .00 .00 -.02 .00 .00 .06 -.05 .02 .00
8 1 .00 .00 -.14 .00 .00 -.07 .29 -.05 .00
9 6 .00 .00 .00 .00 .00 .01 .02 .01 .00
10 1 .00 .00 -.03 .00 .00 -.09 -.07 .21 .00
11 1 .11 .04 .01 -.63 -.27 -.02 -.09 -.03 -.01
12 1 -.11 -.04 .01 .63 .27 -.02 -.09 -.03 .01
19 20 21
?A ?A ?A
Frequencies -- 1324.3830 1373.5307 1499.3442
Red. masses -- 1.5800 1.5053 1.0909
Frc consts -- 1.6328 1.6732 1.4449
IR Inten -- .6684 2.5394 2.6166
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .02 .01 .00 .03 -.02 .00 -.07 .05 .00
2 6 -.02 .01 .00 -.01 .00 .00 .00 .00 .00
3 6 -.02 .04 .00 -.14 -.01 .00 .01 .00 .00
4 1 -.04 -.03 -.01 .04 .01 -.01 .43 -.35 .42
5 1 -.04 -.03 .01 .04 .01 .01 .43 -.35 -.42
6 6 -.01 -.04 .00 .01 .01 .00 .00 .00 .00
7 6 -.04 -.05 .00 .04 .14 .00 -.01 .01 .00
8 1 -.12 .07 .00 .63 -.25 .00 .00 .00 .00
9 6 .18 .11 .00 .01 -.04 .00 .00 .01 .00
10 1 -.02 -.24 .00 .14 -.68 .00 -.01 -.02 .00
11 1 -.55 -.36 .05 -.01 -.04 -.01 .02 -.07 .06
12 1 -.55 -.36 -.05 -.01 -.04 .01 .02 -.07 -.06
22 23 24
?A ?A ?A
Frequencies -- 1520.9460 1733.4752 2025.9036
Red. masses -- 1.0952 6.1956 11.7625
Frc consts -- 1.4927 10.9690 28.4439
IR Inten -- 1.0472 3.3291 14.4653
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .01 -.01 .00 -.03 .03 .00 -.01 .00 .00
2 6 .01 .00 .00 .00 .00 .00 -.59 .14 .00
3 6 -.01 .01 .00 .36 -.33 .00 .02 -.01 .00
4 1 -.04 .06 -.05 -.20 -.04 -.06 -.05 -.01 .01
5 1 -.04 .06 .05 -.20 -.04 .06 -.05 -.01 -.01
6 6 .00 .01 .00 -.01 .02 .00 .76 -.16 .00
7 6 .01 -.01 .00 -.26 .40 .00 -.01 .00 .00
8 1 .02 .00 .00 -.37 -.18 .00 -.05 .00 .00
9 6 -.06 .07 .00 .03 -.04 .00 -.13 .03 .00
10 1 .00 .02 .00 -.26 -.35 .00 -.03 .03 .00
11 1 .30 -.46 .43 -.07 -.18 .06 -.08 .01 .01
12 1 .30 -.46 -.43 -.07 -.18 -.06 -.08 .01 -.01
25 26 27
?A ?A ?A
Frequencies -- 3022.3025 3046.3022 3088.5973
Red. masses -- 1.0571 1.1047 1.0554
Frc consts -- 5.6892 6.0398 5.9318
IR Inten -- 30.2921 14.7270 10.1430
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .00 .00 .00 .00 .00 .00 .05 -.04 .00
2 6 .00 .00 .00 .00 .00 .00 .00 .00 .00
3 6 .00 .00 .00 .00 .00 .00 .00 .00 .00
4 1 .00 .00 .00 .00 .00 .01 -.29 .26 .59
5 1 .00 .00 .00 .00 .00 .01 -.29 .26 -.59
6 6 .00 .00 .00 .00 .00 .00 .00 .00 .00
7 6 .00 .00 .00 .00 .00 .00 .00 .00 .00
8 1 .00 .01 .00 .00 .00 .00 -.01 -.05 .00
9 6 .03 -.06 .00 .00 .00 .09 .00 .00 .00
10 1 .02 .00 .00 .00 .00 .00 -.01 .00 .00
11 1 -.18 .36 .58 .19 -.38 -.56 .00 .00 .00
12 1 -.18 .36 -.58 -.19 .38 -.56 .00 .00 .00
28 29 30
?A ?A ?A
Frequencies -- 3142.8001 3177.5520 3213.7930
Red. masses -- 1.1107 1.0869 1.0992
Frc consts -- 6.4635 6.4659 6.6889
IR Inten -- 5.9083 6.2542 16.8731
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 6 .00 .00 -.10 .00 .00 .00 .00 .00 .00
2 6 .00 .00 .00 .00 .00 .00 .00 .00 .00
3 6 .00 .00 .00 -.02 -.08 .00 .00 .03 .00
4 1 -.30 .27 .57 -.02 .01 .03 .01 -.01 -.01
5 1 .30 -.27 .57 -.02 .01 -.03 .01 -.01 .01
6 6 .00 .00 .00 .00 .00 .00 .00 .00 .00
7 6 .00 .00 .00 .03 .01 .00 .08 .00 .00
8 1 .00 .00 .00 .27 .90 .00 -.09 -.32 .00
9 6 .00 .00 .00 .00 .00 .00 .00 .00 .00
10 1 .00 .00 .00 -.33 -.04 .00 -.93 -.10 .00
11 1 .00 .00 .00 .00 .00 .00 .00 .01 .01
12 1 .00 .00 .00 .00 .00 .00 .00 .01 -.01
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 6 and mass 12.00000
Atom 4 has atomic number 1 and mass 1.00783
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 6 and mass 12.00000
Atom 8 has atomic number 1 and mass 1.00783
Atom 9 has atomic number 6 and mass 12.00000
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 1 and mass 1.00783
Atom 12 has atomic number 1 and mass 1.00783
Molecular mass: 78.04695 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 277.95684 394.53238 649.87064
X .98857 -.15076 .00000
Y .15076 .98857 .00000
Z .00000 .00000 1.00000
THIS MOLECULE IS AN ASYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURES (KELVIN) .31161 .21953 .13328
ROTATIONAL CONSTANTS (GHZ) 6.49288 4.57438 2.77708
1 IMAGINARY FREQUENCIES IGNORED.
Zero-point vibrational energy 252198.7 (Joules/Mol)
60.27693 (Kcal/Mol)
WARNING-- EXPLICIT CONSIDERATION OF 4 DEGREES OF FREEDOM AS
VIBRATIONS MAY CAUSE SIGNIFICANT ERROR
VIBRATIONAL TEMPERATURES: 188.48 463.02 555.05 809.67 906.91
(KELVIN) 1001.05 1135.05 1297.11 1325.45 1348.90
1387.84 1413.83 1456.00 1666.15 1684.39
1709.11 1788.11 1905.48 1976.19 2157.21
2188.29 2494.07 2914.81 4348.39 4382.92
4443.78 4521.76 4571.76 4623.90
Zero-point correction= .096057 (Hartree/Particle)
Thermal correction to Energy= .101173
Thermal correction to Enthalpy= .102118
Thermal correction to Gibbs Free Energy= .067730
Sum of electronic and zero-point Energies= -231.968787
Sum of electronic and thermal Energies= -231.963671
Sum of electronic and thermal Enthalpies= -231.962727
Sum of electronic and thermal Free Energies= -231.997115
E (Thermal) CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 63.487 18.493 72.375
ELECTRONIC .000 .000 .000
TRANSLATIONAL .889 2.981 38.979
ROTATIONAL .889 2.981 25.769
VIBRATIONAL 61.710 12.531 7.626
VIBRATION 1 .612 1.922 2.931
VIBRATION 2 .707 1.632 1.301
VIBRATION 3 .754 1.501 1.016
VIBRATION 4 .918 1.112 .518
Q LOG10(Q) LN(Q)
TOTAL BOT .702528E-31 -31.153336 -73.152549
TOTAL V=0 .107078E+14 13.029699 28.582650
VIB (BOT) .271254E-43 -43.566624 -100.315858
VIB (BOT) 1 .155583E+01 .191962 .442008
VIB (BOT) 2 .583502E+00 -.233958 -.538707
VIB (BOT) 3 .466774E+00 -.330893 -.761909
VIB (BOT) 4 .275445E+00 -.559965 -1.289367
VIB (V=0) .413440E+01 .616412 1.419341
VIB (V=0) 1 .213420E+01 .329235 .758091
VIB (V=0) 2 .126842E+01 .103264 .237775
VIB (V=0) 3 .118402E+01 .073358 .168912
VIB (V=0) 4 .107085E+01 .029729 .068453
ELECTRONIC .100000E+01 .000000 .000000
TRANSLATIONAL .271016E+08 7.432994 17.115102
ROTATIONAL .955637E+05 4.980293 11.467548
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 .000066651 .000001437 .000035575
2 6 -.000258456 .000002417 -.000112431
3 6 -.000074086 -.000001341 -.000080769
4 1 .000016112 .000011473 .000040795
5 1 .000015461 -.000012157 .000041079
6 6 .000186804 -.000006594 .000054097
7 6 .000028987 .000000200 .000041046
8 1 .000009458 .000000309 -.000000975
9 6 .000010809 .000005200 -.000052735
10 1 -.000002072 -.000000109 .000002780
11 1 -.000000751 -.000003151 .000015803
12 1 .000001084 .000002318 .000015736
-------------------------------------------------------------------
Cartesian Forces: Max .000258456 RMS .000063516
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 C
2 C 1 -.000112( 1)
3 C 1 -.000004( 2) 2 .000049( 12)
4 H 1 -.000005( 3) 2 -.000084( 13) 3 .000040( 22) 0
5 H 1 -.000004( 4) 2 -.000084( 14) 3 -.000040( 23) 0
6 C 1 .000152( 5) 2 .000476( 15) 3 -.000002( 24) 0
7 C 3 .000040( 6) 1 -.000085( 16) 2 .000000( 25) 0
8 H 3 -.000001( 7) 1 .000019( 17) 7 .000001( 26) 0
9 C 6 .000017( 8) 1 -.000013( 18) 2 .000009( 27) 0
10 H 7 -.000003( 9) 3 .000002( 19) 1 .000000( 28) 0
11 H 9 .000007( 10) 6 -.000019( 20) 1 .000002( 29) 0
12 H 9 .000007( 11) 6 -.000015( 21) 11 .000023( 30) 0
------------------------------------------------------------------------
Internal Forces: Max .000475542 RMS .000098753
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 40
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
Eigenvalues --- -.05791 .00599 .03015 .03779 .05692
Eigenvalues --- .08278 .09543 .09649 .14991 .16561
Eigenvalues --- .18663 .19051 .20907 .22008 .24956
Eigenvalues --- .26325 .31607 .32154 .33663 .34104
Eigenvalues --- .34186 .35707 .36184 .36767 .43225
Eigenvalues --- .61149 1.57073 2.43184 4.61969 21.41440
Eigenvalue 1 out of range, new value = .057906 Eigenvector:
1
R2 -.66039
R3 -.00568
R4 .00766
R5 .00758
R6 .67990
R7 .00360
R8 .00145
R9 -.06558
R10 .00152
R11 .00050
R12 .00084
A3 -.19312
A4 .14456
A5 .14367
A6 -.02268
A7 .10930
A8 -.03949
A9 .00144
A10 -.02128
A11 .02605
A12 .02507
D4 .00667
D5 -.00797
D6 -.00287
D7 -.00222
D8 -.00081
D9 .00327
D10 -.00016
D11 .01203
D12 -.04762
Angle between quadratic step and forces= 66.88 degrees.
Linear search not attempted -- first point.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R2 3.48046 -.00011 .00000 -.00201 -.00201 3.47845
R3 2.86527 .00000 .00000 -.00001 -.00001 2.86526
R4 2.06467 -.00001 .00000 -.00001 -.00001 2.06466
R5 2.06466 .00000 .00000 -.00001 -.00001 2.06466
R6 3.52856 .00015 .00000 .00123 .00123 3.52980
R7 2.51631 .00004 .00000 .00011 .00011 2.51643
R8 2.05729 .00000 .00000 -.00003 -.00003 2.05727
R9 2.78311 .00002 .00000 -.00004 -.00004 2.78307
R10 2.05274 .00000 .00000 .00000 .00000 2.05275
R11 2.07794 .00001 .00000 .00003 .00003 2.07797
R12 2.07794 .00001 .00000 .00003 .00003 2.07797
A3 2.27086 .00005 .00000 .00001 .00001 2.27088
A4 1.70773 -.00008 .00000 -.00019 -.00019 1.70754
A5 1.70769 -.00008 .00000 -.00016 -.00016 1.70753
A6 .69440 .00048 .00000 .00009 .00009 .69449
A7 2.11347 -.00008 .00000 -.00007 -.00007 2.11340
A8 2.02792 .00002 .00000 .00018 .00018 2.02810
A9 1.93713 -.00001 .00000 -.00016 -.00016 1.93697
A10 2.16923 .00000 .00000 -.00008 -.00008 2.16915
A11 1.95416 -.00002 .00000 -.00007 -.00007 1.95409
A12 1.95414 -.00002 .00000 -.00005 -.00005 1.95408
D4 -2.17854 .00004 .00000 .00007 .00007 -2.17847
D5 2.17847 -.00004 .00000 -.00001 -.00001 2.17847
D6 -.00010 .00000 .00000 .00009 .00009 -.00001
D7 -.00002 .00000 .00000 .00001 .00001 -.00001
D8 3.14157 .00000 .00000 .00002 .00002 3.14159
D9 3.14148 .00001 .00000 .00013 .00013 3.14161
D10 3.14158 .00000 .00000 .00002 .00002 3.14159
D11 -2.09254 .00000 .00000 -.00017 -.00017 -2.09272
D12 -2.09807 .00002 .00000 .00022 .00022 -2.09785
Item Value Threshold Converged?
Maximum Force .000476 .000450 NO
RMS Force .000099 .000300 YES
Maximum Displacement .002010 .001800 NO
RMS Displacement .000441 .001200 YES
Predicted change in Energy=-4.771032E-09
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -10.23967 -10.22689 -10.21148 -10.21058 -10.20147
Alpha occ. eigenvalues -- -10.17245 -.86564 -.76624 -.74491 -.64067
Alpha occ. eigenvalues -- -.56580 -.52248 -.46609 -.44458 -.43285
Alpha occ. eigenvalues -- -.41640 -.38149 -.34198 -.27562 -.24768
Alpha occ. eigenvalues -- -.24639
Alpha virt. eigenvalues -- .00396 .02693 .05750 .05834 .10742
Alpha virt. eigenvalues -- .12837 .13455 .15844 .16789 .18052
Alpha virt. eigenvalues -- .21460 .24652 .31734 .37934 .39941
Alpha virt. eigenvalues -- .48538 .51651 .52674 .55149 .57784
Alpha virt. eigenvalues -- .58682 .60281 .62358 .64160 .67508
Alpha virt. eigenvalues -- .69485 .70320 .75132 .76647 .80780
Alpha virt. eigenvalues -- .82938 .84452 .85141 .85934 .86855
Alpha virt. eigenvalues -- .87408 .90577 .94380 .97166 1.07053
Alpha virt. eigenvalues -- 1.08542 1.25286 1.29330 1.32993 1.37422
Alpha virt. eigenvalues -- 1.39644 1.45718 1.48366 1.61617 1.67002
Alpha virt. eigenvalues -- 1.75460 1.76291 1.80591 1.82772 1.89507
Alpha virt. eigenvalues -- 1.89965 1.98118 2.01098 2.04116 2.05377
Alpha virt. eigenvalues -- 2.10678 2.13347 2.28523 2.31242 2.31913
Alpha virt. eigenvalues -- 2.40338 2.42884 2.43325 2.51492 2.56784
Alpha virt. eigenvalues -- 2.60471 2.67610 2.81991 2.99231 3.19445
Alpha virt. eigenvalues -- 4.04884 4.12898 4.17487 4.27350 4.43740
Alpha virt. eigenvalues -- 4.66142
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.193448 .147394 .295672 .364374 .364373 .144352
2 C .147394 5.499096 -.020090 -.022319 -.022321 .772897
3 C .295672 -.020090 4.952910 -.036701 -.036701 -.057612
4 H .364374 -.022319 -.036701 .548043 -.041220 -.014994
5 H .364373 -.022321 -.036701 -.041220 .548041 -.014993
6 C .144352 .772897 -.057612 -.014994 -.014993 4.840572
7 C -.041647 .007526 .709384 -.000895 -.000896 -.025340
8 H -.043009 .000649 .358544 .000005 .000005 .002803
9 C -.058401 -.126086 -.021286 .001601 .001601 .271300
10 H .005778 -.000209 -.034795 -.000175 -.000175 .002696
11 H .002029 .000598 -.001637 -.000151 .000282 -.029111
12 H .002029 .000600 -.001638 .000282 -.000151 -.029108
7 8 9 10 11 12
1 C -.041647 -.043009 -.058401 .005778 .002029 .002029
2 C .007526 .000649 -.126086 -.000209 .000598 .000600
3 C .709384 .358544 -.021286 -.034795 -.001637 -.001638
4 H -.000895 .000005 .001601 -.000175 -.000151 .000282
5 H -.000896 .000005 .001601 -.000175 .000282 -.000151
6 C -.025340 .002803 .271300 .002696 -.029111 -.029108
7 C 4.869738 -.037424 .321787 .361078 -.028874 -.028874
8 H -.037424 .567100 .006823 -.004647 -.000159 -.000159
9 C .321787 .006823 5.314692 -.044638 .355399 .355390
10 H .361078 -.004647 -.044638 .569898 .000012 .000012
11 H -.028874 -.000159 .355399 .000012 .560634 -.043245
12 H -.028874 -.000159 .355390 .000012 -.043245 .560644
Total atomic charges:
1
1 C -.376391
2 C -.237735
3 C -.106051
4 H .202150
5 H .202154
6 C .136540
7 C -.105563
8 H .149469
9 C -.378182
10 H .145166
11 H .184223
12 H .184219
Sum of Mulliken charges= .00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C .027913
2 C -.237735
3 C .043418
4 H .000000
5 H .000000
6 C .136540
7 C .039603
8 H .000000
9 C -.009740
10 H .000000
11 H .000000
12 H .000000
Sum of Mulliken charges= .00000
Electronic spatial extent (au): = 468.9677
Charge= .0000 electrons
Dipole moment (Debye):
X= 3.5703 Y= 1.1350 Z= .0000 Tot= 3.7464
Quadrupole moment (Debye-Ang):
XX= -41.4193 YY= -31.7192 ZZ= -36.3459
XY= -4.1321 XZ= -.0002 YZ= .0000
Octapole moment (Debye-Ang**2):
XXX= 33.1732 YYY= 4.4381 ZZZ= .0000 XYY= 4.1788
XXY= 7.0546 XXZ= .0005 XZZ= .9924 YZZ= .2733
YYZ= -.0002 XYZ= .0001
Hexadecapole moment (Debye-Ang**3):
XXXX= -394.6244 YYYY= -238.7973 ZZZZ= -50.1105 XXXY= -18.1774
XXXZ= -.0024 YYYX= -5.7060 YYYZ= .0002 ZZZX= -.0002
ZZZY= .0001 XXYY= -99.0583 XXZZ= -68.1523 YYZZ= -48.9969
XXYZ= -.0003 YYXZ= -.0001 ZZXY= -6.9650
N-N= 2.000693887403E+02 E-N=-9.367274331417E+02 KE= 2.298729096720E+02
Exact polarizability: 68.042 -4.957 62.804 .001 .000 33.730
Approx polarizability: 110.060 -15.158 101.211 .002 .000 50.432
1|1|GINC-UNK|Freq|RB3LYP|6-31G(d)|C6H6|PCUSER|06-Apr-1997|1||# HF/6-31
G* B3LYP FREQ||Candidate dimer deposition tool, guessed transition sta
te||0,1|C|C,1,R2|C,1,R3,2,A3|H,1,R4,2,A4,3,D4,0|H,1,R5,2,A5,3,D5,0|C,1
,R6,2,A6,3,D6,0|C,3,R7,1,A7,2,D7,0|H,3,R8,1,A8,7,D8,0|C,6,R9,1,A9,2,D9
,0|H,7,R10,3,A10,1,D10,0|H,9,R11,6,A11,1,D11,0|H,9,R12,6,A12,11,D12,0|
|R2=1.84178277|R3=1.51623774|R4=1.09257389|R5=1.09257293|R6=1.86723617
|R7=1.33157493|R8=1.08867339|R9=1.47275818|R10=1.0862656|R11=1.0995973
1|R12=1.09959938|A3=130.11091513|A4=97.84544155|A5=97.84338408|A6=39.7
8640254|A7=121.09300586|A8=116.19135787|A9=110.98941256|A10=124.287663
7|A11=111.96508159|A12=111.96390269|D4=-124.82112098|D5=124.8173717|D6
=-0.00557305|D7=-0.00127881|D8=179.99843127|D9=179.99331961|D10=179.99
899116|D11=-119.89393328|D12=-120.21050606||Version=x86-Win32-G94RevD.
5|HF=-232.0648446|RMSD=7.942e-009|RMSF=6.352e-005|Dipole=0.9788443,0.0
00008,-1.1019667|DipoleDeriv=-0.0019296,-0.0000111,0.148179,-0.0000307
,0.1724544,0.000001,0.0739152,0.000003,0.3324304,-0.0136575,0.0000569,
-0.3463158,0.0000531,-0.2685778,-0.0000368,-0.1644153,-0.00002,-0.1847
37,0.1192214,0.0000052,-0.0889372,0.0000181,-0.1578008,0.0000135,-0.00
56694,0.0000071,-0.028861,-0.0202107,0.0526277,-0.0400653,0.056158,-0.
012031,0.0104738,-0.0339988,0.0491003,-0.0258952,-0.0202032,-0.0526245
,-0.0400614,-0.056149,-0.0120342,-0.0104745,-0.0339989,-0.0491071,-0.0
258929,-0.1323825,-0.0000414,0.2376856,-0.0000618,-0.0779147,0.0000441
,0.2109968,0.0000243,-0.1873958,0.0277764,0.0000005,-0.0293591,0.00000
79,-0.1756203,0.0000123,-0.0411836,0.0000125,0.1963374,0.035118,-0.000
0021,0.0253053,-0.0000069,0.1334193,-0.0000122,-0.0153165,-0.0000076,-
0.1191003,0.1408392,-0.0000048,0.090732,0.0000191,0.3372034,-0.0000229
,0.0106017,-0.0000165,0.0549183,-0.0326834,0.0000009,0.0730452,-0.0000
008,0.1370183,-0.0000048,0.0916504,-0.0000045,-0.0239936,-0.0509464,0.
0529247,-0.0151063,0.0891183,-0.0380481,0.0513939,-0.0462905,0.0387769
,0.0060907,-0.0509417,-0.0529321,-0.0151021,-0.0891253,-0.0380686,-0.0
513875,-0.046291,-0.0387686,0.0060991|Polar=71.0286663,0.001534,33.730
4996,0.0632798,0.0003692,59.8171427|PG=C01 [X(C6H6)]|NImag=1||0.451624
87,-0.00000906,0.56844445,0.00163781,-0.00000582,0.25147194,0.00346780
,0.00000300,-0.01608469,0.74126069,0.00000252,-0.01408243,-0.00000182,
0.00006457,0.01467445,-0.06108953,-0.00000579,-0.01835643,-0.19910846,
-0.00001747,0.08699181,-0.14109284,-0.00000024,0.05011589,-0.00336534,
-0.00000043,0.00735327,0.78983408,0.00000112,-0.07248285,-0.00000059,-
0.00000047,0.00062269,0.00000073,0.00001499,0.13871177,0.06345788,0.00
000157,-0.12431525,-0.00183586,-0.00000092,0.00526374,0.15494689,0.000
02052,0.64597948,-0.13414845,0.12789789,-0.02028435,0.00042034,0.00010
627,-0.00379626,-0.01891523,0.01961994,-0.00163825,0.14259306,0.122152
80,-0.23685250,0.02693091,0.00081444,0.00241664,-0.00257651,-0.0009037
7,0.00434506,-0.00093434,-0.13429333,0.24785209,-0.02494599,0.03122525
,-0.03712077,-0.00980909,0.00889292,-0.02017202,0.01370201,-0.01627217
,0.00531751,0.01620685,-0.02838829,0.05210475,-0.13413338,-0.12789397,
-0.02027789,0.00042045,-0.00010679,-0.00379653,-0.01891500,-0.01962191
,-0.00163677,0.01174175,0.01534974,0.00328615,0.14257663,-0.12214815,-
0.23687127,-0.02692285,-0.00081560,0.00241652,0.00257565,0.00090301,0.
00434482,0.00093416,-0.01534765,-0.02099303,-0.00314374,0.13428874,0.2
4787192,-0.02494102,-0.03121903,-0.03711641,-0.00980776,-0.00889423,-0
.02017495,0.01370121,0.01627275,0.00531648,0.00328671,0.00314516,0.002
55880,0.01619888,0.02838060,0.05210156,-0.00156723,0.00000217,-0.00315
153,-0.75164982,-0.00006907,0.26305147,0.00949399,0.00000013,-0.009405
79,0.00125488,-0.00200260,0.00197410,0.00125577,0.00200252,0.00197587,
1.03490369,0.00000180,-0.02084149,0.00000032,-0.00005980,-0.01643522,0
.00002165,0.00000016,0.00002101,-0.00000150,0.00189076,0.00365054,0.00
554879,-0.00188991,0.00364986,-0.00554828,0.00006059,0.08171780,0.0325
8385,0.00000308,-0.02661405,0.23722659,0.00002360,-0.05091830,-0.00717
752,-0.00000182,-0.04072279,0.00278620,0.00233147,-0.00219694,0.002787
06,-0.00233226,-0.00219527,-0.34587108,-0.00002047,0.23893985,-0.03503
108,-0.00000056,-0.00172801,0.00035925,0.00000008,-0.00502145,-0.52278
129,-0.00000940,-0.13303996,-0.00127327,-0.00123408,0.00017591,-0.0012
7320,0.00123409,0.00017559,-0.00533924,0.00000164,0.03996107,0.8922229
0,-0.00000072,0.00749947,0.00000002,-0.00000001,-0.00001162,-0.0000002
1,-0.00000915,-0.04931093,-0.00000491,0.00017019,0.00000481,-0.0003896
8,-0.00016995,0.00000495,0.00038948,0.00000089,-0.00083946,-0.00000056
,0.00000814,0.13487305,0.01695099,-0.00000009,0.00312948,0.00037447,0.
00000027,-0.00164849,-0.14744491,-0.00000529,-0.15178373,0.00295181,-0
.00052145,-0.00291974,0.00295168,0.00052146,-0.00291949,0.02426712,-0.
00000173,-0.02499848,0.00943183,0.00001739,0.56307412,0.00489694,0.000
00076,0.02275777,0.00117657,0.00000020,-0.00136731,-0.07126182,-0.0000
0329,-0.06187734,0.00052810,0.00049062,-0.00084749,0.00052819,-0.00049
062,-0.00084741,-0.00288232,0.00000003,0.00416232,-0.00107057,-0.00000
138,-0.03029136,0.07176292,0.,0.00132711,-0.00000025,0.00000005,0.0002
8189,0.00000016,-0.00000386,-0.03747576,-0.00001322,-0.00045407,0.0002
0136,0.00069068,0.00045416,0.00020138,-0.00069064,-0.00000004,0.001885
27,0.,0.00000003,0.00416135,-0.00000052,0.00000392,0.02407672,-0.00437
953,-0.00000066,-0.01561232,-0.00049074,-0.00000012,0.00199620,-0.0677
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GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE.
-- MAURICE CHEVALIER
Job cpu time: 2 days 23 hours 29 minutes 3.0 seconds.
File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 94